element(s): ['Ta'] AFLOW prototype label: A_tP30_113_c3e2f Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3528', '0.51983038', '0.75590665', '0.81918076', '0.0019325101', '0.60433572', '0.7425695', '0.18110722', '0.50064399', '0.034732876', '0.12881391', '0.25592648', '0.7613723', '0.067468763', '0.24430815'] model name: Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.75590665] [0.81918076 0.31918076 0.00193251] [0.60433572 0.10433572 0.7425695 ] [0.18110722 0.68110722 0.50064399] [0.03473288 0.12881391 0.25592648] [0.7613723 0.06746876 0.24430815]] spacegroup = 113 cell = [[10.3528, 0, 0], [0, 10.3528, 0], [0, 0, 5.3817]] ========================================= Step Time Energy fmax BFGS: 0 17:56:36 -238.760782 0.842265 BFGS: 1 17:56:37 -238.806196 0.828807 BFGS: 2 17:56:37 -238.955305 0.768576 BFGS: 3 17:56:37 -239.059058 0.703640 BFGS: 4 17:56:37 -239.131908 0.634776 BFGS: 5 17:56:37 -239.185936 0.562636 BFGS: 6 17:56:38 -239.230172 0.487677 BFGS: 7 17:56:38 -239.270189 0.410130 BFGS: 8 17:56:38 -239.308539 0.330043 BFGS: 9 17:56:39 -239.345634 0.283503 BFGS: 10 17:56:39 -239.380224 0.221879 BFGS: 11 17:56:40 -239.408744 0.149900 BFGS: 12 17:56:41 -239.419680 0.160835 BFGS: 13 17:56:42 -239.424105 0.139629 BFGS: 14 17:56:42 -239.426542 0.113996 BFGS: 15 17:56:43 -239.428214 0.099734 BFGS: 16 17:56:43 -239.430486 0.091629 BFGS: 17 17:56:44 -239.432295 0.097092 BFGS: 18 17:56:44 -239.433620 0.108268 BFGS: 19 17:56:45 -239.434831 0.116169 BFGS: 20 17:56:45 -239.436421 0.115652 BFGS: 21 17:56:46 -239.438222 0.099437 BFGS: 22 17:56:46 -239.439733 0.071091 BFGS: 23 17:56:46 -239.440805 0.044714 BFGS: 24 17:56:46 -239.441759 0.036004 BFGS: 25 17:56:46 -239.442682 0.026817 BFGS: 26 17:56:46 -239.443275 0.025475 BFGS: 27 17:56:47 -239.443523 0.021808 BFGS: 28 17:56:47 -239.443657 0.017180 BFGS: 29 17:56:48 -239.443799 0.017350 BFGS: 30 17:56:48 -239.443936 0.013144 BFGS: 31 17:56:49 -239.444034 0.014567 BFGS: 32 17:56:49 -239.444105 0.013942 BFGS: 33 17:56:50 -239.444173 0.009289 BFGS: 34 17:56:50 -239.444228 0.004074 BFGS: 35 17:56:50 -239.444250 0.004001 BFGS: 36 17:56:51 -239.444255 0.002830 BFGS: 37 17:56:51 -239.444257 0.002670 BFGS: 38 17:56:52 -239.444259 0.002313 BFGS: 39 17:56:52 -239.444261 0.001847 BFGS: 40 17:56:52 -239.444262 0.001508 BFGS: 41 17:56:53 -239.444263 0.001325 BFGS: 42 17:56:53 -239.444263 0.001096 BFGS: 43 17:56:54 -239.444264 0.000749 BFGS: 44 17:56:54 -239.444265 0.000791 BFGS: 45 17:56:55 -239.444265 0.000821 BFGS: 46 17:56:55 -239.444265 0.000661 BFGS: 47 17:56:55 -239.444265 0.000456 BFGS: 48 17:56:55 -239.444265 0.000490 BFGS: 49 17:56:56 -239.444265 0.000536 BFGS: 50 17:56:56 -239.444265 0.000420 BFGS: 51 17:56:56 -239.444265 0.000264 BFGS: 52 17:56:57 -239.444265 0.000272 BFGS: 53 17:56:57 -239.444265 0.000327 BFGS: 54 17:56:57 -239.444265 0.000263 BFGS: 55 17:56:58 -239.444265 0.000146 BFGS: 56 17:56:58 -239.444265 0.000093 BFGS: 57 17:56:59 -239.444265 0.000125 BFGS: 58 17:57:00 -239.444265 0.000115 BFGS: 59 17:57:00 -239.444265 0.000065 BFGS: 60 17:57:01 -239.444265 0.000015 BFGS: 61 17:57:02 -239.444265 0.000005 BFGS: 62 17:57:02 -239.444265 0.000003 BFGS: 63 17:57:03 -239.444265 0.000003 BFGS: 64 17:57:03 -239.444265 0.000002 BFGS: 65 17:57:03 -239.444265 0.000002 BFGS: 66 17:57:04 -239.444265 0.000001 BFGS: 67 17:57:04 -239.444265 0.000001 BFGS: 68 17:57:04 -239.444265 0.000001 BFGS: 69 17:57:04 -239.444265 0.000001 BFGS: 70 17:57:04 -239.444265 0.000001 BFGS: 71 17:57:04 -239.444265 0.000001 BFGS: 72 17:57:05 -239.444265 0.000001 BFGS: 73 17:57:05 -239.444265 0.000001 BFGS: 74 17:57:05 -239.444265 0.000001 BFGS: 75 17:57:05 -239.444265 0.000001 BFGS: 76 17:57:05 -239.444265 0.000001 BFGS: 77 17:57:06 -239.444265 0.000000 BFGS: 78 17:57:06 -239.444265 0.000000 BFGS: 79 17:57:06 -239.444265 0.000000 BFGS: 80 17:57:06 -239.444265 0.000000 BFGS: 81 17:57:06 -239.444265 0.000000 BFGS: 82 17:57:06 -239.444265 0.000000 BFGS: 83 17:57:06 -239.444265 0.000000 BFGS: 84 17:57:06 -239.444265 0.000000 BFGS: 85 17:57:06 -239.444265 0.000000 BFGS: 86 17:57:06 -239.444265 0.000000 BFGS: 87 17:57:06 -239.444265 0.000000 BFGS: 88 17:57:06 -239.444265 0.000000 BFGS: 89 17:57:06 -239.444265 0.000000 BFGS: 90 17:57:07 -239.444265 0.000000 BFGS: 91 17:57:07 -239.444265 0.000000 BFGS: 92 17:57:07 -239.444265 0.000000 BFGS: 93 17:57:07 -239.444265 0.000000 BFGS: 94 17:57:07 -239.444265 0.000000 BFGS: 95 17:57:07 -239.444265 0.000000 BFGS: 96 17:57:07 -239.444265 0.000000 BFGS: 97 17:57:07 -239.444265 0.000000 BFGS: 98 17:57:07 -239.444265 0.000000 BFGS: 99 17:57:07 -239.444265 0.000000 BFGS: 100 17:57:07 -239.444265 0.000000 BFGS: 101 17:57:07 -239.444265 0.000000 BFGS: 102 17:57:07 -239.444265 0.000000 BFGS: 103 17:57:07 -239.444265 0.000000 BFGS: 104 17:57:08 -239.444265 0.000000 BFGS: 105 17:57:08 -239.444265 0.000000 BFGS: 106 17:57:08 -239.444265 0.000000 BFGS: 107 17:57:08 -239.444265 0.000000 BFGS: 108 17:57:09 -239.444265 0.000000 BFGS: 109 17:57:09 -239.444265 0.000000 BFGS: 110 17:57:09 -239.444265 0.000000 BFGS: 111 17:57:10 -239.444265 0.000000 BFGS: 112 17:57:10 -239.444265 0.000000 BFGS: 113 17:57:10 -239.444265 0.000000 BFGS: 114 17:57:11 -239.444265 0.000000 BFGS: 115 17:57:11 -239.444265 0.000000 BFGS: 116 17:57:11 -239.444265 0.000000 BFGS: 117 17:57:12 -239.444265 0.000000 BFGS: 118 17:57:12 -239.444265 0.000000 BFGS: 119 17:57:12 -239.444265 0.000000 BFGS: 120 17:57:12 -239.444265 0.000000 BFGS: 121 17:57:13 -239.444265 0.000000 BFGS: 122 17:57:13 -239.444265 0.000000 BFGS: 123 17:57:13 -239.444265 0.000000 BFGS: 124 17:57:14 -239.444265 0.000000 BFGS: 125 17:57:14 -239.444265 0.000000 BFGS: 126 17:57:15 -239.444265 0.000000 BFGS: 127 17:57:15 -239.444265 0.000000 BFGS: 128 17:57:15 -239.444265 0.000000 BFGS: 129 17:57:15 -239.444265 0.000000 BFGS: 130 17:57:15 -239.444265 0.000000 BFGS: 131 17:57:15 -239.444265 0.000000 BFGS: 132 17:57:16 -239.444265 0.000000 BFGS: 133 17:57:16 -239.444265 0.000000 BFGS: 134 17:57:16 -239.444265 0.000000 BFGS: 135 17:57:16 -239.444265 0.000000 BFGS: 136 17:57:17 -239.444265 0.000000 BFGS: 137 17:57:17 -239.444265 0.000000 BFGS: 138 17:57:17 -239.444265 0.000000 BFGS: 139 17:57:18 -239.444265 0.000000 BFGS: 140 17:57:18 -239.444265 0.000000 BFGS: 141 17:57:19 -239.444265 0.000000 BFGS: 142 17:57:19 -239.444265 0.000000 BFGS: 143 17:57:19 -239.444265 0.000000 BFGS: 144 17:57:20 -239.444265 0.000000 BFGS: 145 17:57:20 -239.444265 0.000000 BFGS: 146 17:57:20 -239.444265 0.000000 BFGS: 147 17:57:21 -239.444265 0.000000 BFGS: 148 17:57:21 -239.444265 0.000000 BFGS: 149 17:57:21 -239.444265 0.000000 BFGS: 150 17:57:21 -239.444265 0.000000 BFGS: 151 17:57:22 -239.444265 0.000000 BFGS: 152 17:57:22 -239.444265 0.000000 BFGS: 153 17:57:22 -239.444265 0.000000 BFGS: 154 17:57:23 -239.444265 0.000000 BFGS: 155 17:57:23 -239.444265 0.000000 Minimization converged after 155 steps. Maximum force component: 6.8924459796926015e-09 eV/Angstrom Maximum stress component: 4.225833370645469e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[3.76682696e-32 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [8.16944623e-01 3.16944623e-01 3.96504134e-04] [1.83055377e-01 6.83055377e-01 3.96504134e-04] [3.16944623e-01 1.83055377e-01 9.99603496e-01] [6.83055377e-01 8.16944623e-01 9.99603496e-01] [6.01248988e-01 1.01248988e-01 7.50000000e-01] [3.98751012e-01 8.98751012e-01 7.50000000e-01] [1.01248988e-01 3.98751012e-01 2.50000000e-01] [8.98751012e-01 6.01248988e-01 2.50000000e-01] [1.83055377e-01 6.83055377e-01 4.99603496e-01] [8.16944623e-01 3.16944623e-01 4.99603496e-01] [6.83055377e-01 8.16944623e-01 5.00396504e-01] [3.16944623e-01 1.83055377e-01 5.00396504e-01] [3.63995319e-02 1.31681647e-01 2.50000000e-01] [9.63600468e-01 8.68318353e-01 2.50000000e-01] [1.31681647e-01 9.63600468e-01 7.50000000e-01] [8.68318353e-01 3.63995319e-02 7.50000000e-01] [4.63600468e-01 6.31681647e-01 7.50000000e-01] [5.36399532e-01 3.68318353e-01 7.50000000e-01] [3.68318353e-01 4.63600468e-01 2.50000000e-01] [6.31681647e-01 5.36399532e-01 2.50000000e-01] [7.64407992e-01 6.57002684e-02 2.50000000e-01] [2.35592008e-01 9.34299732e-01 2.50000000e-01] [6.57002684e-02 2.35592008e-01 7.50000000e-01] [9.34299732e-01 7.64407992e-01 7.50000000e-01] [7.35592008e-01 5.65700268e-01 7.50000000e-01] [2.64407992e-01 4.34299732e-01 7.50000000e-01] [4.34299732e-01 7.35592008e-01 2.50000000e-01] [5.65700268e-01 2.64407992e-01 2.50000000e-01]] cellpar = Cell([[10.147192957684021, -6.469148320591684e-37, 2.1457342236963908e-39], [2.1051005327036895e-36, 10.14719295768402, -4.44043553445497e-19], [7.08765310921367e-38, -2.281278741632439e-19, 5.356212777011293]]) forces = [[ 1.00059048e-30 -2.94058284e-28 6.89244598e-09] [ 1.00059048e-30 2.95559170e-28 -6.89244598e-09] [-1.33656772e-09 -1.33656772e-09 8.44958559e-10] [ 1.33656772e-09 1.33656772e-09 8.44958559e-10] [-1.33656772e-09 1.33656772e-09 -8.44958559e-10] [ 1.33656772e-09 -1.33656772e-09 -8.44958559e-10] [-2.79381738e-09 -2.79381738e-09 4.90128639e-09] [ 2.79381738e-09 2.79381738e-09 4.90128639e-09] [-2.79381738e-09 2.79381738e-09 -4.90128639e-09] [ 2.79381738e-09 -2.79381738e-09 -4.90128639e-09] [ 5.88570203e-09 5.88570203e-09 -4.94466719e-09] [-5.88570203e-09 -5.88570203e-09 -4.94466719e-09] [ 5.88570203e-09 -5.88570203e-09 4.94466719e-09] [-5.88570203e-09 5.88570203e-09 4.94466719e-09] [-4.36058152e-09 2.72715513e-10 -2.12518195e-10] [ 4.36058152e-09 -2.72715513e-10 -2.12518195e-10] [ 2.72715513e-10 4.36058152e-09 2.12518195e-10] [-2.72715513e-10 -4.36058152e-09 2.12518195e-10] [ 4.36058152e-09 2.72715513e-10 2.12518195e-10] [-4.36058152e-09 -2.72715513e-10 2.12518195e-10] [-2.72715513e-10 4.36058152e-09 -2.12518195e-10] [ 2.72715513e-10 -4.36058152e-09 -2.12518195e-10] [-1.00761686e-09 -4.59426738e-09 1.97485727e-10] [ 1.00761686e-09 4.59426738e-09 1.97485727e-10] [-4.59426738e-09 1.00761686e-09 -1.97485727e-10] [ 4.59426738e-09 -1.00761686e-09 -1.97485727e-10] [ 1.00761686e-09 -4.59426738e-09 -1.97485727e-10] [-1.00761686e-09 4.59426738e-09 -1.97485727e-10] [ 4.59426738e-09 1.00761686e-09 1.97485727e-10] [-4.59426738e-09 -1.00761686e-09 1.97485727e-10]] stress = [-4.22583337e-11 -4.22583337e-11 -3.78377137e-11 -5.71632788e-28 5.66965625e-35 2.78622824e-52] energy per atom = -7.981476516139541 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP30_113_c3e2f, while relaxed is A_tP30_136_af2ij. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.